[1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine

C18H18FN3O2 — CID 82072209

IUPAC[1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine
SMILESCOc1ccc(-n2nc(CN)cc2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H18FN3O2/c1-23-17-8-7-15(10-18(17)24-2)22-16(9-14(11-20)21-22)12-3-5-13(19)6-4-12/h3-10H,11,20H2,1-2H3
InChIKeyNYKVHCMBTUWADC-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.15
Rot. Bonds5

About [1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine

[1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine (PubChem CID 82072209) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine
PubChem CID82072209
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name[1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine
SMILESCOc1ccc(-n2nc(CN)cc2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H18FN3O2/c1-23-17-8-7-15(10-18(17)24-2)22-16(9-14(11-20)21-22)12-3-5-13(19)6-4-12/h3-10H,11,20H2,1-2H3
InChIKeyNYKVHCMBTUWADC-UHFFFAOYSA-N
XLogP3.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine (CID 82072209) is [1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine is COc1ccc(-n2nc(CN)cc2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine?
The InChIKey is NYKVHCMBTUWADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-23-17-8-7-15(10-18(17)24-2)22-16(9-14(11-20)21-22)12-3-5-13(19)6-4-12/h3-10H,11,20H2,1-2H3.
What are the key properties of [1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine?
[1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine has a molecular weight of 327.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine is sourced from PubChem (CID 82072209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).